MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03493629

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

O(C)C1=CC=2C(=CC1=O)c1c3n(ccc3ccc1)C=2O

InChI:

InChI=1/C16H11NO3/c1-20-14-8-12-11(7-13(14)18)10-4-2-3-9-5-6-17(15(9)10)16(12)19/h2-8,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.794 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -3.52447	SlogP: 2.8779	Reactive groups: 1

Topological Properties
Globularity: 0.00527175	Sterimol/B1: 2.37387	Sterimol/B2: 2.37525	Sterimol/B3: 4.61925
Sterimol/B4: 5.43279	Sterimol/L: 14.1522

Surface and Volume Properties
Accessible surface: 460.685	Positive charged surface: 249.656	Negative charged surface: 199.376	Volume: 239.75
Hydrophobic surface: 346.275	Hydrophilic surface: 114.41

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.